/9H2O/9Agua-solo/basicity/water CONF169

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF169_orca
O	-2.301760	-0.182006	0.869458
H	-2.566503	0.355047	0.081393
H	-3.115921	-0.373592	1.346484
H	0.762489	1.272923	1.387704
H	-0.139722	-2.316480	-0.113114
H	1.049672	-2.679240	1.867073
O	-2.831742	1.152309	-1.404409
H	-2.499265	2.046391	-1.271065
O	1.582489	1.468752	0.786711
H	2.199301	0.647822	0.784971
H	-2.120537	0.703539	-1.905062
H	1.264257	1.642085	-0.180953
O	-0.951735	-2.125906	-0.614619
H	-1.484307	-1.569090	-0.015523
O	-0.382511	1.010389	2.286770
H	-1.118066	0.586065	1.778467
O	1.356623	-2.625754	0.954724
H	1.743995	-3.490112	0.775128
O	3.106318	-0.557566	0.756265
H	3.647388	-0.554301	1.553135
H	2.522847	-1.343742	0.843921
O	-0.627053	-0.179737	-2.395245
H	-0.515989	-0.532013	-3.283976
H	-0.665533	-0.958078	-1.779788
O	0.826287	1.910730	-1.575942
H	1.615182	1.966458	-2.126474
H	0.335264	1.118962	-1.904515
H	-0.731805	1.860542	2.575701

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989728
O1	H3	0.962869
H4	O9	1.035346
H5	O13	0.973237
H6	O17	0.964085
O7	H8	0.963174
O7	H11	0.978703
O9	H10	1.026833
O9	H12	1.033291
O13	H14	0.976009
O15	H16	0.989679
O15	H28	0.963456
O17	H18	0.964068
O19	H21	0.982952
O19	H20	0.963208
O22	H23	0.962433
O22	H24	0.993017
O25	H26	0.963611
O25	H27	0.987907

Solvation input


CPCM Dielectric	-0.14168691Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04421759	Eh
Nuclear Repulsion	611.58067278	Eh
Electronic Energy	-1298.62489037	Eh
One Electron Energy	-2151.66958458	Eh
Two Electron Energy	853.04469421	Eh
Potential Energy	-1369.68585868	Eh
Kinetic Energy	682.64164109	Eh
Virial Ratio	2.00644932

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54075	0.86498	1.40573
y	-1.11255	0.23448	-0.87806
z	0.92933	0.50772	1.43705
μ [Debye]			5.57587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04421759	Eh
Dispersion correction	-0.01020058	Eh
Final Single Point Energy	-686.97713205	Eh
CPCM Dielectric	-0.14168691	Eh
Nuclear Repulsion	611.58067278	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF169_orca
O	-2.302006	-0.183743	0.870896
H	-2.563916	0.357710	0.085103
H	-3.117124	-0.373880	1.346758
H	0.763645	1.269409	1.388071
H	-0.137682	-2.313216	-0.114180
H	1.049161	-2.679629	1.863534
O	-2.831817	1.152636	-1.402919
H	-2.501235	2.046654	-1.268629
O	1.582465	1.468636	0.786752
H	2.204266	0.651023	0.785888
H	-2.119135	0.706066	-1.902900
H	1.263784	1.639097	-0.181230
O	-0.951314	-2.129219	-0.615731
H	-1.485963	-1.572800	-0.018368
O	-0.383900	1.012390	2.286483
H	-1.119441	0.587538	1.778561
O	1.356712	-2.623462	0.951659
H	1.744413	-3.487132	0.769935
O	3.108925	-0.555259	0.759553
H	3.640457	-0.554363	1.563171
H	2.523624	-1.341516	0.837704
O	-0.628173	-0.180977	-2.394212
H	-0.518196	-0.533767	-3.282812
H	-0.666572	-0.959302	-1.778456
O	0.828146	1.907886	-1.576810
H	1.617592	1.961982	-2.126594
H	0.335192	1.117653	-1.906392
H	-0.732241	1.863973	2.572385

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989565
O1	H3	0.962816
H4	O9	1.035250
H5	O13	0.973347
H6	O17	0.963980
O7	H8	0.962594
O7	H11	0.978428
O9	H10	1.027194
O9	H12	1.033249
O13	H14	0.975856
O15	H16	0.989699
O15	H28	0.963470
O17	H18	0.963982
O19	H21	0.983303
O19	H20	0.963498
O22	H23	0.962375
O22	H24	0.993187
O25	H26	0.963542
O25	H27	0.987976

Solvation input


CPCM Dielectric	-0.14184381Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04420436	Eh
Nuclear Repulsion	611.55763102	Eh
Electronic Energy	-1298.60183538	Eh
One Electron Energy	-2151.61143706	Eh
Two Electron Energy	853.00960168	Eh
Potential Energy	-1369.68604416	Eh
Kinetic Energy	682.64183981	Eh
Virial Ratio	2.00644901

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.53530	0.86739	1.40269
y	-1.10658	0.23184	-0.87474
z	0.92430	0.50820	1.43250
μ [Debye]			5.55995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04420436	Eh
Dispersion correction	-0.01020134	Eh
Final Single Point Energy	-686.97712472	Eh
CPCM Dielectric	-0.14184381	Eh
Nuclear Repulsion	611.55763102	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF169_orca
O	-2.302386	-0.184293	0.872873
H	-2.565464	0.355168	0.086399
H	-3.117114	-0.375024	1.349131
H	0.763371	1.274539	1.387423
H	-0.137808	-2.315880	-0.116732
H	1.048383	-2.679394	1.857441
O	-2.831387	1.155057	-1.400700
H	-2.499130	2.048149	-1.265977
O	1.583366	1.468529	0.786269
H	2.201756	0.648025	0.786866
H	-2.119411	0.707262	-1.900393
H	1.265388	1.637984	-0.182090
O	-0.951852	-2.130994	-0.617528
H	-1.485797	-1.575935	-0.018600
O	-0.384296	1.014639	2.285724
H	-1.119787	0.588856	1.778439
O	1.356566	-2.621028	0.945918
H	1.745238	-3.483919	0.762767
O	3.110522	-0.553636	0.763504
H	3.637981	-0.550375	1.569932
H	2.524050	-1.338942	0.841858
O	-0.629450	-0.181512	-2.393566
H	-0.520451	-0.534315	-3.282262
H	-0.667950	-0.960242	-1.778153
O	0.830869	1.904591	-1.578270
H	1.620682	1.956498	-2.127690
H	0.336894	1.114373	-1.906437
H	-0.733104	1.866203	2.571087

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989328
O1	H3	0.962799
H4	O9	1.035089
H5	O13	0.973472
H6	O17	0.963980
O7	H8	0.962371
O7	H11	0.978327
O9	H10	1.027440
O9	H12	1.033220
O13	H14	0.975655
O15	H16	0.989735
O15	H28	0.963463
O17	H18	0.963946
O19	H21	0.983257
O19	H20	0.963613
O22	H23	0.962357
O22	H24	0.993295
O25	H26	0.963515
O25	H27	0.988003

Solvation input


CPCM Dielectric	-0.14195434Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04420552	Eh
Nuclear Repulsion	611.55657789	Eh
Electronic Energy	-1298.60078341	Eh
One Electron Energy	-2151.60389750	Eh
Two Electron Energy	853.00311408	Eh
Potential Energy	-1369.68745298	Eh
Kinetic Energy	682.64324746	Eh
Virial Ratio	2.00644694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.52781	0.86917	1.39698
y	-1.11292	0.22915	-0.88378
z	0.92803	0.50840	1.43643
μ [Debye]			5.56644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04420552	Eh
Dispersion correction	-0.01020069	Eh
Final Single Point Energy	-686.97712936	Eh
CPCM Dielectric	-0.14195434	Eh
Nuclear Repulsion	611.55657789	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF169_orca
O	-2.302386	-0.184293	0.872873
H	-2.565464	0.355168	0.086399
H	-3.117114	-0.375024	1.349131
H	0.763371	1.274539	1.387423
H	-0.137808	-2.315880	-0.116732
H	1.048383	-2.679394	1.857441
O	-2.831387	1.155057	-1.400700
H	-2.499130	2.048149	-1.265977
O	1.583366	1.468529	0.786269
H	2.201756	0.648025	0.786866
H	-2.119411	0.707262	-1.900393
H	1.265388	1.637984	-0.182090
O	-0.951852	-2.130994	-0.617528
H	-1.485797	-1.575935	-0.018600
O	-0.384296	1.014639	2.285724
H	-1.119787	0.588856	1.778439
O	1.356566	-2.621028	0.945918
H	1.745238	-3.483919	0.762767
O	3.110522	-0.553636	0.763504
H	3.637981	-0.550375	1.569932
H	2.524050	-1.338942	0.841858
O	-0.629450	-0.181512	-2.393566
H	-0.520451	-0.534315	-3.282262
H	-0.667950	-0.960242	-1.778153
O	0.830869	1.904591	-1.578270
H	1.620682	1.956498	-2.127690
H	0.336894	1.114373	-1.906437
H	-0.733104	1.866203	2.571087

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.989328
O1	H3	0.962799
H4	O9	1.035089
H5	O13	0.973472
H6	O17	0.963980
O7	H8	0.962371
O7	H11	0.978327
O9	H10	1.027440
O9	H12	1.033220
O13	H14	0.975655
O15	H16	0.989735
O15	H28	0.963463
O17	H18	0.963946
O19	H21	0.983257
O19	H20	0.963613
O22	H23	0.962357
O22	H24	0.993295
O25	H26	0.963515
O25	H27	0.988003

Solvation input


CPCM Dielectric	-0.14194227Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04421048	Eh
Nuclear Repulsion	611.55657789	Eh
Electronic Energy	-1298.60078837	Eh
One Electron Energy	-2151.60432368	Eh
Two Electron Energy	853.00353531	Eh
Potential Energy	-1369.68758500	Eh
Kinetic Energy	682.64337452	Eh
Virial Ratio	2.00644676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.52781	0.87003	1.39784
y	-1.11292	0.22826	-0.88467
z	0.92803	0.50839	1.43642
μ [Debye]			5.56873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04421048	Eh
Dispersion correction	-0.01020069	Eh
Final Single Point Energy	-686.97713432	Eh
CPCM Dielectric	-0.14194227	Eh
Nuclear Repulsion	611.55657789	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF169_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497382
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results